1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H22ClF3N4OS — CID 59700875

IUPAC1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF3N4OS/c1-2-3-4-5-15-6-10-17(11-7-15)29-22(33)30-21(32)19-14-28-31(20(19)23(25,26)27)18-12-8-16(24)9-13-18/h6-14H,2-5H2,1H3,(H2,29,30,32,33)
InChIKeyMMYYQVDVAWHYRY-UHFFFAOYSA-N
MW494.97 g/mol
LogP6.40
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 59700875) has the molecular formula C23H22ClF3N4OS and a molecular weight of 494.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID59700875
Molecular FormulaC23H22ClF3N4OS
Molecular Weight494.97 g/mol
Exact Mass494.12
IUPAC Name1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H22ClF3N4OS/c1-2-3-4-5-15-6-10-17(11-7-15)29-22(33)30-21(32)19-14-28-31(20(19)23(25,26)27)18-12-8-16(24)9-13-18/h6-14H,2-5H2,1H3,(H2,29,30,32,33)
InChIKeyMMYYQVDVAWHYRY-UHFFFAOYSA-N
XLogP6.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamate
CID 55804670
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46669190
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46536598
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250293
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55675778
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
1-(2-methylphenyl)-N-(4-propylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112819239

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 59700875) is 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCCCCc1ccc(NC(=S)NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MMYYQVDVAWHYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4OS/c1-2-3-4-5-15-6-10-17(11-7-15)29-22(33)30-21(32)19-14-28-31(20(19)23(25,26)27)18-12-8-16(24)9-13-18/h6-14H,2-5H2,1H3,(H2,29,30,32,33).
What are the key properties of 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 494.97 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(4-pentylphenyl)carbamothioyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 59700875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).